NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
635232 6fe6 34225 cing 4-filtered-FRED Wattos check stereo assignment distance


data_6fe6


save_assign_stereo
    _Stereo_assign_list.Sf_category          stereo_assignments
    _Stereo_assign_list.Triplet_count        176
    _Stereo_assign_list.Swap_count           1
    _Stereo_assign_list.Swap_percentage      0.6
    _Stereo_assign_list.Deassign_count       4
    _Stereo_assign_list.Deassign_percentage  2.3
    _Stereo_assign_list.Model_count          18
    _Stereo_assign_list.Total_e_low_states   43.611
    _Stereo_assign_list.Total_e_high_states  1077.412
    _Stereo_assign_list.Crit_abs_e_diff      0.100
    _Stereo_assign_list.Crit_rel_e_diff      0.000
    _Stereo_assign_list.Crit_mdls_favor_pct  75.0
    _Stereo_assign_list.Crit_sing_mdl_viol   1.000
    _Stereo_assign_list.Crit_multi_mdl_viol  0.500
    _Stereo_assign_list.Crit_multi_mdl_pct   50.0
    _Stereo_assign_list.Details              
;
Description of the tags in this list:
*  1 * NMR-STAR 3 administrative tag
*  2 * NMR-STAR 3 administrative tag
*  3 * NMR-STAR 3 administrative tag
*  4 * Number of triplets (atom-group pair and pseudo)
*  5 * Number of triplets that were swapped
*  6 * Percentage of triplets that were swapped
*  7 * Number of deassigned triplets
*  8 * Percentage of deassigned triplets
*  9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag

Description of the tags in the table below:
*  1 * Chain identifier (can be absent if none defined)
*  2 * Residue number
*  3 * Residue name
*  4 * Name of pseudoatom representing the triplet
*  5 * Ordinal number of assignment (1 is assigned first)
*  6 * 'yes' if assignment state is swapped with respect to restraint file
*  7 * Percentage of models in which the assignment with the lowest
        overall energy is favoured
*  8 * Percentage of difference between lowest and highest overall energy
        with respect to the highest overall energy
*  9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
        triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
        besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
        before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
        before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;


    loop_
       _Stereo_assign.Entity_assembly_ID
       _Stereo_assign.Comp_index_ID
       _Stereo_assign.Comp_ID
       _Stereo_assign.Pseudo_Atom_ID
       _Stereo_assign.Num
       _Stereo_assign.Swapped
       _Stereo_assign.Models_favoring_pct
       _Stereo_assign.Energy_difference_pct
       _Stereo_assign.Energy_difference
       _Stereo_assign.Energy_high_state
       _Stereo_assign.Energy_low_state
       _Stereo_assign.Constraint_count
       _Stereo_assign.Constraint_ambi_count
       _Stereo_assign.Deassigned
       _Stereo_assign.Violation_max
       _Stereo_assign.Single_mdl_crit_count
       _Stereo_assign.Multi_mdl_crit_count

       1   2 GLY QA 171 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1   4 ASP QB 116 no  100.0   0.0   0.000   0.000  0.000  9  0 no  0.000  0  0 
       1   6 ASN QB 170 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1   7 GLN QB 149 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1   7 GLN QG 148 no   94.4  27.3   0.001   0.002  0.001  6  0 no  0.110  0  0 
       1   8 VAL QG  75 no  100.0 100.0   0.005   0.005  0.000 15  0 no  0.168  0  0 
       1   9 GLU QB  94 no  100.0 100.0   0.000   0.000  0.000 12  0 no  0.016  0  0 
       1   9 GLU QG 169 no  100.0 100.0   0.000   0.000  0.000  3  0 no  0.004  0  0 
       1  10 GLY QA 168 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1  12 VAL QG  45 no   88.9  99.7   1.211   1.214  0.003 24  6 no  0.088  0  0 
       1  13 GLN QB 167 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1  14 VAL QG 147 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1  15 VAL QG 124 no   50.0  99.8   0.650   0.651  0.001  9  3 no  0.056  0  0 
       1  16 SER QB  93 no  100.0  99.9   0.826   0.827  0.001 12  0 no  0.046  0  0 
       1  20 GLN QB  55 no   33.3 100.0   0.016   0.016  0.000 21  6 no  0.000  0  0 
       1  20 GLN QG 166 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1  21 SER QB 146 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1  22 PHE QB 165 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1  22 PHE QD  79 no  100.0 100.0  67.071  67.080  0.009 15  3 no  0.065  0  0 
       1  22 PHE QE  83 no  100.0 100.0 106.282 106.292  0.009 15  6 no  0.107  0  0 
       1  23 LEU QB  66 no  100.0  99.9   0.002   0.002  0.000 18  3 no  0.029  0  0 
       1  23 LEU QD  19 no  100.0  99.6  17.791  17.862  0.071 39 12 no  0.276  0  0 
       1  26 CYS QB 145 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1  27 VAL QG  28 no   88.9 100.0   1.173   1.173  0.000 30  9 no  0.043  0  0 
       1  28 ASN QB 123 no   22.2 100.0   0.162   0.162  0.000  9  3 no  0.000  0  0 
       1  29 GLY QA 115 no    5.6 100.0   0.181   0.181  0.000  9  0 no  0.002  0  0 
       1  30 VAL QG  24 no   77.8 100.0   1.301   1.301  0.000 33  9 no  0.015  0  0 
       1  31 CYS QB 164 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1  32 TRP QB 114 no    5.6  96.0   0.016   0.017  0.001  9  0 no  0.037  0  0 
       1  34 VAL QG   1 no  100.0  49.3  25.063  50.829 25.767 71 10 yes 2.457 66 70 
       1  35 TYR QB  98 no   11.1 100.0   0.001   0.001  0.000 12  3 no  0.000  0  0 
       1  35 TYR QD  40 no  100.0 100.0  79.807  79.839  0.032 27 12 no  0.186  0  0 
       1  35 TYR QE 128 no  100.0  99.9  24.718  24.731  0.013  7  7 no  0.100  0  0 
       1  36 HIS QB 144 no  100.0 100.0   1.066   1.066  0.000  6  0 no  0.000  0  0 
       1  37 GLY QA 113 no  100.0   0.0   0.000   0.000  0.000  9  0 no  0.000  0  0 
       1  40 SER QB 163 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1  41 LYS QB 104 no  100.0   0.0   0.000   0.000  0.000 12  6 no  0.000  0  0 
       1  41 LYS QG 103 no   44.4  99.4   0.455   0.458  0.003 12  6 no  0.111  0  0 
       1  43 LEU QB  68 no  100.0   0.0   0.000   0.000  0.000 18  6 no  0.000  0  0 
       1  43 LEU QD  11 no   94.4  99.0   4.775   4.823  0.048 51 12 no  0.248  0  0 
       1  46 PRO QB  92 no  100.0 100.0   0.887   0.887  0.000 12  0 no  0.000  0  0 
       1  46 PRO QG 112 no  100.0  78.8   0.277   0.352  0.075  9  0 no  0.197  0  0 
       1  47 LYS QB  65 no    5.6 100.0   0.001   0.001  0.000 18  3 no  0.000  0  0 
       1  47 LYS QD 176 no  100.0   0.0   0.000   0.000  0.000  3  3 no  0.000  0  0 
       1  47 LYS QE 107 no   44.4  96.9   0.188   0.194  0.006 12  9 no  0.141  0  0 
       1  47 LYS QG  58 no   27.8  88.0   0.030   0.034  0.004 21  9 no  0.141  0  0 
       1  48 GLY QA 157 no  100.0 100.0   0.000   0.000  0.000  6  6 no  0.035  0  0 
       1  49 PRO QB 102 no  100.0 100.0   0.040   0.040  0.000 12  6 no  0.000  0  0 
       1  49 PRO QD  87 no  100.0  94.4   0.004   0.005  0.000 15 15 no  0.035  0  0 
       1  49 PRO QG 152 no  100.0   0.0   0.000   0.000  0.000  6  3 no  0.000  0  0 
       1  50 ILE QG 111 no   44.4  99.8   0.366   0.367  0.001  9  0 no  0.063  0  0 
       1  54 TYR QB 162 no   16.7  97.8   0.182   0.186  0.004  3  0 no  0.153  0  0 
       1  54 TYR QD 122 no  100.0 100.0  15.524  15.525  0.000  9  3 no  0.015  0  0 
       1  54 TYR QE 121 no  100.0 100.0  54.863  54.868  0.005  9  3 no  0.108  0  0 
       1  56 ASN QB 127 no  100.0  99.9   5.629   5.634  0.006  9  6 no  0.075  0  0 
       1  57 VAL QG  17 no   66.7  85.2   0.011   0.013  0.002 43 10 no  0.100  0  0 
       1  58 ASP QB  91 no   66.7  95.4   0.321   0.336  0.015 12  0 no  0.155  0  0 
       1  59 GLN QB  67 no   94.4  99.6   0.954   0.958  0.004 18  6 no  0.107  0  0 
       1  59 GLN QG 156 no   27.8 100.0   0.364   0.364  0.000  6  6 no  0.000  0  0 
       1  60 ASP QB  48 yes 100.0  52.3  13.483  25.767 12.284 22  7 yes 1.249 24 68 
       1  61 LEU QB  59 no   27.8  99.8   0.377   0.378  0.001 21 18 no  0.000  0  0 
       1  61 LEU QD  33 no   83.3 100.0   4.253   4.254  0.001 30 21 no  0.094  0  0 
       1  62 VAL QG   7 no   88.9  98.6   3.970   4.025  0.056 54  6 no  0.290  0  0 
       1  63 GLY QA  74 no  100.0 100.0   4.169   4.169  0.000 15  0 no  0.026  0  0 
       1  64 TRP QB  90 no  100.0   0.0   0.000   0.000  0.000 12  0 no  0.000  0  0 
       1  65 GLN QB  97 no   61.1  81.3   0.114   0.140  0.026 12  3 no  0.190  0  0 
       1  65 GLN QG 120 no    5.6  99.9   0.010   0.010  0.000  9  3 no  0.005  0  0 
       1  68 PRO QB 143 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1  68 PRO QD 175 no  100.0 100.0   0.011   0.011  0.000  3  3 no  0.079  0  0 
       1  68 PRO QG 151 no  100.0 100.0   0.011   0.011  0.000  6  3 no  0.079  0  0 
       1  69 GLY QA 161 no  100.0   0.0   0.000   0.000  0.000  3  0 no  0.000  0  0 
       1  71 ARG QB 160 no   50.0  99.4   0.141   0.142  0.001  3  0 no  0.066  0  0 
       1  72 SER QB 142 no   16.7 100.0   0.307   0.307  0.000  6  0 no  0.017  0  0 
       1  73 LEU QB 108 no   11.1 100.0   0.166   0.166  0.000 12 12 no  0.000  0  0 
       1  73 LEU QD  85 no   16.7 100.0   0.355   0.355  0.000 15  9 no  0.000  0  0 
       1  75 PRO QB 141 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1  81 SER QB  86 no  100.0 100.0   2.937   2.938  0.000 15 12 no  0.024  0  0 
       1  82 ASP QB 119 no   72.2 100.0   0.866   0.866  0.000  9  3 no  0.000  0  0 
       1  83 LEU QB  54 no   94.4 100.0   1.466   1.466  0.000 21  6 no  0.000  0  0 
       1  83 LEU QD   5 no  100.0 100.0  18.775  18.775  0.000 63 33 no  0.000  0  0 
       1  84 TYR QB  57 no  100.0   0.0   0.000   0.000  0.000 21  9 no  0.000  0  0 
       1  84 TYR QD  71 no  100.0 100.0  32.665  32.665  0.000 18  9 no  0.007  0  0 
       1  84 TYR QE 155 no  100.0 100.0  14.049  14.049  0.000  6  6 no  0.000  0  0 
       1  85 LEU QB  31 no   61.1 100.0   0.235   0.235  0.000 30 18 no  0.000  0  0 
       1  85 LEU QD   8 no   83.3 100.0   1.802   1.802  0.000 54 33 no  0.030  0  0 
       1  86 VAL QG  61 no  100.0 100.0   3.802   3.802  0.000 18  0 no  0.003  0  0 
       1  88 ARG QB  60 no   50.0 100.0   2.934   2.936  0.001 18  0 no  0.044  0  0 
       1  89 HIS QB  89 no  100.0   0.0   0.000   0.000  0.000 12  0 no  0.000  0  0 
       1  91 ASP QB 110 no   27.8  99.6   0.144   0.145  0.001  9  0 no  0.044  0  0 
       1  92 VAL QG 174 no   16.7 100.0   0.506   0.506  0.000  3  3 no  0.007  0  0 
       1  94 PRO QB  73 no   94.4  99.8   1.425   1.428  0.003 15  0 no  0.067  0  0 
       1  95 VAL QG  12 no  100.0 100.0  23.323  23.323  0.000 51 21 no  0.000  0  0 
       1  96 ARG QB 140 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1  96 ARG QD  82 no   88.9 100.0   2.236   2.236  0.000 15  6 no  0.020  0  0 
       1  96 ARG QG 101 no   16.7 100.0   0.417   0.417  0.000 12  6 no  0.003  0  0 
       1  97 ARG QB  21 no   94.4 100.0   0.960   0.960  0.000 36 15 no  0.024  0  0 
       1  97 ARG QD  41 no   33.3  84.1   0.003   0.004  0.001 27 15 no  0.042  0  0 
       1  97 ARG QG  47 no  100.0   0.0   0.000   0.000  0.000 24 15 no  0.000  0  0 
       1  98 ARG QB  43 no   22.2  99.7   0.109   0.110  0.000 24  3 no  0.043  0  0 
       1  98 ARG QD 159 no   38.9  98.1   0.328   0.334  0.006  3  0 no  0.172  0  0 
       1  98 ARG QG 118 no   88.9 100.0   2.581   2.581  0.001  9  3 no  0.046  0  0 
       1  99 GLY QA  64 no    5.6 100.0   0.000   0.000  0.000 18  3 no  0.000  0  0 
       1 101 SER QB 139 no  100.0 100.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1 102 ARG QB  25 no  100.0 100.0   3.211   3.212  0.001 33 12 no  0.048  0  0 
       1 102 ARG QD  72 no   72.2  97.9   0.381   0.390  0.008 18 12 no  0.140  0  0 
       1 102 ARG QG 126 no    5.6 100.0   0.003   0.003  0.000  9  6 no  0.000  0  0 
       1 103 GLY QA  37 no  100.0 100.0   1.167   1.167  0.000 27  9 no  0.043  0  0 
       1 104 SER QB  34 no   66.7  96.7   0.356   0.368  0.012 27  0 no  0.217  0  0 
       1 105 LEU QB  20 no   66.7  99.7   0.128   0.129  0.000 36  9 no  0.047  0  0 
       1 105 LEU QD  10 no  100.0 100.0  13.407  13.409  0.002 51  9 no  0.066  0  0 
       1 106 LEU QB 173 no   55.6 100.0   0.002   0.002  0.000  3  3 no  0.000  0  0 
       1 106 LEU QD  63 no  100.0  99.6   5.182   5.201  0.019 18  3 no  0.328  0  0 
       1 107 SER QB 138 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1 108 PRO QB  39 no   94.4 100.0   0.753   0.753  0.000 27 12 no  0.000  0  0 
       1 108 PRO QD  78 no  100.0 100.0   0.026   0.026  0.000 15  3 no  0.117  0  0 
       1 108 PRO QG 125 no  100.0 100.0   0.216   0.216  0.000  9  6 no  0.000  0  0 
       1 109 ARG QB  35 no  100.0  99.8   1.778   1.783  0.004 27  3 no  0.111  0  0 
       1 109 ARG QD 109 no    5.6  91.0   0.000   0.000  0.000  9  0 no  0.012  0  0 
       1 110 PRO QB  42 no  100.0 100.0   3.371   3.372  0.000 24  0 no  0.036  0  0 
       1 110 PRO QG  96 no  100.0 100.0   6.588   6.590  0.002 12  3 no  0.114  0  0 
       1 111 VAL QG   6 no  100.0  99.8  20.620  20.653  0.033 56 18 no  0.126  0  0 
       1 112 SER QB 137 no   88.9  99.9   1.461   1.462  0.002  6  0 no  0.098  0  0 
       1 113 TYR QB  23 no   94.4  56.3   0.013   0.023  0.010 33  6 no  0.200  0  0 
       1 113 TYR QD  32 no  100.0  99.9  66.356  66.403  0.048 30 21 no  0.310  0  0 
       1 113 TYR QE 106 no  100.0 100.0  74.084  74.087  0.003 12  9 no  0.087  0  0 
       1 114 LEU QB  84 no  100.0 100.0   0.003   0.003  0.000 15  9 no  0.084  0  0 
       1 114 LEU QD   2 no  100.0 100.0  22.460  22.471  0.011 69 30 no  0.176  0  0 
       1 115 LYS QB  77 no  100.0   0.0   0.000   0.000  0.000 15  3 no  0.000  0  0 
       1 115 LYS QG 154 no  100.0   0.0   0.000   0.000  0.000  6  6 no  0.000  0  0 
       1 116 GLY QA 136 no  100.0  99.8   3.018   3.023  0.005  6  0 no  0.136  0  0 
       1 117 SER QB  81 no   77.8  99.9   2.196   2.199  0.003 15  6 no  0.089  0  0 
       1 118 SER QB 172 no   16.7  52.3   0.008   0.015  0.007  3  3 no  0.115  0  0 
       1 119 GLY QA  38 no   83.3  99.4   2.972   2.989  0.017 27 12 no  0.148  0  0 
       1 120 GLY QA  80 no  100.0 100.0   0.001   0.001  0.000 15  6 no  0.070  0  0 
       1 121 PRO QB 135 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1 122 LEU QB  26 no  100.0 100.0   4.544   4.545  0.002 33 15 no  0.054  0  0 
       1 122 LEU QD  16 no  100.0 100.0   5.547   5.547  0.000 45 24 no  0.000  0  0 
       1 123 LEU QB  95 no  100.0 100.0   4.193   4.193  0.000 12  3 no  0.013  0  0 
       1 123 LEU QD  76 no   33.3 100.0   0.521   0.521  0.000 15  3 no  0.000  0  0 
       1 124 CYS QB 100 no  100.0   0.0   0.000   0.000  0.000 12  6 no  0.000  0  0 
       1 125 PRO QB 134 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1 126 SER QB 133 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1 127 GLY QA 132 no   77.8  99.9   1.125   1.125  0.001  6  0 no  0.056  0  0 
       1 128 HIS QB 131 no   94.4 100.0   2.541   2.541  0.000  6  0 no  0.014  0  0 
       1 130 VAL QG  15 no   11.1  99.4   0.015   0.015  0.000 45  9 no  0.021  0  0 
       1 131 GLY QA  62 no  100.0   0.0   0.000   0.000  0.000 18  3 no  0.000  0  0 
       1 132 ILE QG  44 no   83.3  99.9   9.520   9.529  0.010 24  6 no  0.111  0  0 
       1 133 PHE QB  46 no  100.0  99.9   9.661   9.668  0.007 24 15 no  0.115  0  0 
       1 133 PHE QD  30 no  100.0 100.0  56.078  56.081  0.003 30 15 no  0.052  0  0 
       1 133 PHE QE 150 no  100.0 100.0  35.154  35.156  0.002  6  3 no  0.057  0  0 
       1 134 ARG QB  51 no   16.7  98.8   0.109   0.110  0.001 21  3 no  0.053  0  0 
       1 134 ARG QD 130 no   61.1  99.9   0.528   0.529  0.001  6  0 no  0.045  0  0 
       1 134 ARG QG 129 no  100.0   0.0   0.000   0.000  0.000  6  0 no  0.000  0  0 
       1 137 VAL QG  14 no  100.0  99.5   2.630   2.644  0.014 45  3 no  0.146  0  0 
       1 138 CYS QB  18 no  100.0 100.0   3.878   3.879  0.001 39  3 no  0.053  0  0 
       1 140 ARG QB  49 no   11.1 100.0   0.298   0.298  0.000 21  0 no  0.003  0  0 
       1 140 ARG QG  88 no   33.3  99.8   0.143   0.144  0.000 12  0 no  0.033  0  0 
       1 141 GLY QA  27 no  100.0   0.0   0.000   0.012  0.012 30  9 no  0.126  0  0 
       1 142 VAL QG   4 no  100.0 100.0  10.852  10.852  0.000 63 12 no  0.000  0  0 
       1 144 LYS QB  50 no   88.9 100.0   0.122   0.122  0.000 21  3 no  0.000  0  0 
       1 144 LYS QG  29 no  100.0 100.0   5.958   5.959  0.001 30 12 no  0.069  0  0 
       1 146 VAL QG   3 no  100.0 100.0  15.441  15.441  0.000 69 33 no  0.030  0  0 
       1 147 ASP QB  22 no   94.4  99.9   2.867   2.870  0.003 33  6 no  0.057  0  0 
       1 148 PHE QB 105 no  100.0 100.0   0.002   0.002  0.000 12  9 no  0.054  0  0 
       1 148 PHE QD  99 no  100.0 100.0  40.652  40.652  0.000 12  6 no  0.000  0  0 
       1 148 PHE QE 117 no  100.0 100.0   9.584   9.584  0.000  9  3 no  0.001  0  0 
       1 149 VAL QG  13 no   94.4  99.9   4.870   4.876  0.006 48 39 yes 1.404  9 12 
       1 150 PRO QB  56 no  100.0 100.0   0.422   0.422  0.000 21  9 no  0.000  0  0 
       1 150 PRO QD 153 no  100.0   0.0   0.000   0.000  0.000  6  6 no  0.000  0  0 
       1 150 PRO QG  70 no  100.0 100.0   5.555   5.555  0.000 18  9 no  0.008  0  0 
       1 151 VAL QG   9 no  100.0  65.7   9.266  14.102  4.836 53 12 yes 2.812 36 36 
       1 152 GLU QB  36 no   33.3  69.4   0.119   0.171  0.052 27  9 no  0.222  0  0 
       1 152 GLU QG  69 no   83.3  73.6   0.014   0.019  0.005 18  9 no  0.115  0  0 
       1 153 SER QB  53 no   11.1 100.0   0.076   0.076  0.000 21  6 no  0.000  0  0 
       1 154 MET QB  52 no  100.0 100.0   9.855   9.855  0.000 21  6 no  0.037  0  0 
       1 154 MET QG 158 no   61.1 100.0   0.762   0.762  0.000  3  0 no  0.023  0  0 
    stop_

save_



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